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    HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors by Viet-Khoa Tran-Nguyen, Ulrick Fineddie Randriharimanamizara, Olivier Taboureau

    Published 2025-07-01
    “…Our best-performing model, a stacking ensemble classifier with a DNN meta-learner, achieved state-of-the-art classification performance, accurately identifying 86% of molecules having half-maximal inhibitory concentrations (IC50s) not exceeding 20 µM in our challenging test set, including 94% of hERG blockers whose IC50s were not greater than 1 µM. …”
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